REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2j7a_1_F DATA FIRST_RESID 14 DATA SEQUENCE KLVLGGATLG VVALATVAFG MKYTDQRPFC TSCHIMNPVG VTHKLSGHAN DATA SEQUENCE ISCNDCHAPH NLLAKLPFKA IAGARDVYMN TLGHPGDLIL AGMETKEVVN DATA SEQUENCE ANCKACHTMT NVEVASMEAK KYCTDCHRNV QHMRMKPIST REVAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.598 176.600 -0.003 0.000 0.988 14 K CA 0.000 56.285 56.287 -0.002 0.000 0.838 14 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 15 L N -0.017 121.205 121.223 -0.002 0.000 2.749 15 L HA 0.167 4.507 4.340 0.000 0.000 0.242 15 L C 1.373 178.242 176.870 -0.002 0.000 1.103 15 L CA 0.033 54.872 54.840 -0.002 0.000 0.906 15 L CB 0.913 42.971 42.059 -0.002 0.000 1.228 15 L HN -0.121 nan 8.230 nan 0.000 0.517 16 V N -0.591 119.322 119.914 -0.002 0.000 3.565 16 V HA 0.038 4.158 4.120 0.000 0.000 0.260 16 V C 1.929 178.022 176.094 -0.002 0.000 1.231 16 V CA 0.485 62.784 62.300 -0.001 0.000 1.100 16 V CB 0.350 32.173 31.823 -0.001 0.000 0.807 16 V HN 0.297 nan 8.190 nan 0.000 0.454 17 L N 0.924 122.146 121.223 -0.002 0.000 2.552 17 L HA 0.083 4.423 4.340 0.000 0.000 0.227 17 L C 2.336 179.204 176.870 -0.003 0.000 1.146 17 L CA 1.123 55.962 54.840 -0.003 0.000 0.858 17 L CB -0.568 41.489 42.059 -0.003 0.000 0.969 17 L HN 0.483 nan 8.230 nan 0.000 0.451 18 G N -0.419 108.379 108.800 -0.003 0.000 2.430 18 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 18 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 18 G C 1.544 176.442 174.900 -0.004 0.000 1.146 18 G CA 0.612 45.709 45.100 -0.004 0.000 0.793 18 G HN 0.438 nan 8.290 nan 0.000 0.537 19 G N 0.878 109.676 108.800 -0.003 0.000 2.403 19 G HA2 0.180 4.140 3.960 0.000 0.000 0.216 19 G HA3 0.180 4.140 3.960 0.000 0.000 0.216 19 G C 1.500 176.398 174.900 -0.002 0.000 1.154 19 G CA 0.966 46.065 45.100 -0.002 0.000 0.784 19 G HN 0.602 nan 8.290 nan 0.000 0.538 20 A N 0.031 122.849 122.820 -0.002 0.000 2.543 20 A HA 0.543 4.863 4.320 0.000 0.000 0.258 20 A C 1.406 178.988 177.584 -0.003 0.000 1.391 20 A CA 1.128 53.164 52.037 -0.002 0.000 1.066 20 A CB -0.284 18.715 19.000 -0.001 0.000 0.972 20 A HN 0.237 nan 8.150 nan 0.000 0.560 21 T N -1.587 112.964 114.554 -0.004 0.000 3.550 21 T HA 0.045 4.395 4.350 0.000 0.000 0.261 21 T C 1.538 176.233 174.700 -0.007 0.000 0.990 21 T CA 0.361 62.457 62.100 -0.006 0.000 1.142 21 T CB -0.649 68.214 68.868 -0.008 0.000 1.173 21 T HN 0.240 nan 8.240 nan 0.000 0.405 22 L N 1.585 122.804 121.223 -0.007 0.000 2.283 22 L HA -0.097 4.243 4.340 0.000 0.000 0.217 22 L C 2.000 178.868 176.870 -0.004 0.000 1.104 22 L CA 1.903 56.739 54.840 -0.006 0.000 0.772 22 L CB -0.349 41.707 42.059 -0.005 0.000 0.899 22 L HN 0.460 nan 8.230 nan 0.000 0.439 23 G N -1.438 107.360 108.800 -0.002 0.000 2.490 23 G HA2 -0.098 3.862 3.960 0.000 0.000 0.211 23 G HA3 -0.098 3.862 3.960 0.000 0.000 0.211 23 G C 1.419 176.320 174.900 0.001 0.000 1.159 23 G CA 0.594 45.694 45.100 0.000 0.000 0.819 23 G HN 0.376 nan 8.290 nan 0.000 0.539 24 V N -0.991 118.923 119.914 -0.001 0.000 2.871 24 V HA 0.033 4.153 4.120 0.000 0.000 0.256 24 V C 2.421 178.514 176.094 -0.002 0.000 1.082 24 V CA 1.153 63.453 62.300 0.000 0.000 1.105 24 V CB -0.224 31.598 31.823 -0.001 0.000 0.713 24 V HN 0.088 nan 8.190 nan 0.000 0.473 25 V N 0.758 120.668 119.914 -0.007 0.000 2.788 25 V HA 0.111 4.231 4.120 0.000 0.000 0.251 25 V C 2.961 179.050 176.094 -0.007 0.000 1.068 25 V CA 1.519 63.811 62.300 -0.013 0.000 1.090 25 V CB -0.438 31.373 31.823 -0.021 0.000 0.710 25 V HN 0.609 nan 8.190 nan 0.000 0.467 26 A N -0.387 122.432 122.820 -0.001 0.000 1.897 26 A HA -0.069 4.251 4.320 0.000 0.000 0.215 26 A C 2.199 179.791 177.584 0.014 0.000 1.181 26 A CA 1.424 53.464 52.037 0.005 0.000 0.620 26 A CB -0.376 18.627 19.000 0.004 0.000 0.821 26 A HN 0.444 nan 8.150 nan 0.000 0.443 27 L N -0.964 120.268 121.223 0.014 0.000 2.179 27 L HA -0.055 4.285 4.340 0.000 0.000 0.208 27 L C 2.797 179.686 176.870 0.032 0.000 1.096 27 L CA 1.013 55.866 54.840 0.021 0.000 0.779 27 L CB -0.278 41.791 42.059 0.016 0.000 0.922 27 L HN 0.429 nan 8.230 nan 0.000 0.443 28 A N -1.126 121.710 122.820 0.027 0.000 2.014 28 A HA -0.129 4.191 4.320 0.000 0.000 0.218 28 A C 2.160 179.783 177.584 0.065 0.000 1.163 28 A CA 1.806 53.867 52.037 0.040 0.000 0.652 28 A CB -0.544 18.465 19.000 0.016 0.000 0.808 28 A HN 0.389 nan 8.150 nan 0.000 0.449 29 T N -0.512 114.068 114.554 0.042 0.000 2.770 29 T HA -0.079 4.271 4.350 0.000 0.000 0.263 29 T C 1.907 176.675 174.700 0.113 0.000 1.039 29 T CA 1.406 63.543 62.100 0.060 0.000 1.142 29 T CB -0.360 68.517 68.868 0.015 0.000 0.868 29 T HN 0.125 nan 8.240 nan 0.000 0.435 30 V N 1.877 121.834 119.914 0.071 0.000 2.282 30 V HA -0.234 3.886 4.120 0.000 0.000 0.249 30 V C 2.884 179.019 176.094 0.068 0.000 1.057 30 V CA 1.972 64.308 62.300 0.059 0.000 1.032 30 V CB -1.198 30.646 31.823 0.036 0.000 0.645 30 V HN 0.541 nan 8.190 nan 0.000 0.447 31 A N -0.578 122.287 122.820 0.076 0.000 1.877 31 A HA -0.253 4.067 4.320 0.000 0.000 0.216 31 A C 2.131 179.771 177.584 0.093 0.000 1.186 31 A CA 2.097 54.176 52.037 0.069 0.000 0.620 31 A CB -0.801 18.239 19.000 0.066 0.000 0.822 31 A HN 0.562 nan 8.150 nan 0.000 0.443 32 F N 1.286 121.237 119.950 0.003 0.000 2.126 32 F HA -0.104 4.423 4.527 0.000 0.000 0.299 32 F C 2.226 178.043 175.800 0.027 0.000 1.096 32 F CA 1.793 59.800 58.000 0.012 0.000 1.255 32 F CB -0.619 38.375 39.000 -0.011 0.000 0.997 32 F HN 0.190 nan 8.300 nan 0.000 0.479 33 G N 0.316 109.172 108.800 0.092 0.000 2.422 33 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 33 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 33 G C 1.536 176.368 174.900 -0.113 0.000 1.140 33 G CA 0.867 45.958 45.100 -0.015 0.000 0.775 33 G HN 0.295 nan 8.290 nan 0.000 0.545 34 M N 0.412 119.966 119.600 -0.077 0.000 2.132 34 M HA 0.038 4.518 4.480 0.000 0.000 0.263 34 M C 2.399 178.624 176.300 -0.125 0.000 1.065 34 M CA 1.208 56.457 55.300 -0.086 0.000 1.122 34 M CB -0.713 31.866 32.600 -0.034 0.000 1.365 34 M HN 0.218 nan 8.290 nan 0.000 0.411 35 K N -1.145 119.170 120.400 -0.141 0.000 2.103 35 K HA -0.152 4.168 4.320 0.000 0.000 0.204 35 K C 1.941 178.410 176.600 -0.219 0.000 1.052 35 K CA 1.079 57.275 56.287 -0.152 0.000 0.945 35 K CB -0.323 32.103 32.500 -0.124 0.000 0.722 35 K HN 0.209 nan 8.250 nan 0.000 0.443 36 Y N 1.184 121.194 120.300 -0.483 0.000 2.333 36 Y HA -0.184 4.366 4.550 0.000 0.000 0.290 36 Y C 1.898 177.565 175.900 -0.388 0.000 1.144 36 Y CA 1.148 58.956 58.100 -0.486 0.000 1.228 36 Y CB 0.322 38.367 38.460 -0.691 0.000 0.985 36 Y HN -0.098 nan 8.280 nan 0.000 0.542 37 T N -0.625 113.643 114.554 -0.477 0.000 3.122 37 T HA 0.020 4.370 4.350 0.000 0.000 0.250 37 T C 0.605 175.073 174.700 -0.387 0.000 1.067 37 T CA 0.437 62.006 62.100 -0.885 0.000 0.966 37 T CB -0.120 68.240 68.868 -0.848 0.000 1.002 37 T HN 0.271 nan 8.240 nan 0.000 0.542 38 D N 0.443 120.720 120.400 -0.205 0.000 2.389 38 D HA 0.177 4.817 4.640 0.000 0.000 0.206 38 D C 0.738 177.027 176.300 -0.020 0.000 1.055 38 D CA 0.290 54.258 54.000 -0.054 0.000 0.856 38 D CB 0.458 41.227 40.800 -0.051 0.000 0.957 38 D HN 0.325 nan 8.370 nan 0.000 0.509 39 Q N 0.218 119.967 119.800 -0.085 0.000 2.214 39 Q HA 0.271 4.611 4.340 0.000 0.000 0.251 39 Q C 1.118 177.104 176.000 -0.022 0.000 0.936 39 Q CA -0.460 55.291 55.803 -0.087 0.000 0.894 39 Q CB 1.842 30.431 28.738 -0.248 0.000 1.252 39 Q HN -0.176 nan 8.270 nan 0.000 0.448 40 R N 2.457 122.967 120.500 0.015 0.000 2.105 40 R HA -0.112 4.228 4.340 0.000 0.000 0.239 40 R C -1.083 175.225 176.300 0.013 0.000 1.135 40 R CA 1.640 57.767 56.100 0.045 0.000 0.967 40 R CB -0.952 29.446 30.300 0.164 0.000 0.861 40 R HN 0.537 nan 8.270 nan 0.000 0.442 41 P HA -0.164 nan 4.420 nan 0.000 0.215 41 P C 1.032 178.330 177.300 -0.002 0.000 1.153 41 P CA 1.157 64.255 63.100 -0.003 0.000 0.853 41 P CB -0.243 31.456 31.700 -0.001 0.000 0.788 42 F N 0.004 119.827 119.950 -0.213 0.000 2.113 42 F HA -0.186 4.341 4.527 0.000 0.000 0.297 42 F C 1.946 177.692 175.800 -0.090 0.000 1.103 42 F CA 1.377 59.284 58.000 -0.155 0.000 1.248 42 F CB -1.009 37.832 39.000 -0.265 0.000 0.999 42 F HN -0.108 nan 8.300 nan 0.000 0.475 43 C N 0.434 119.612 119.300 -0.203 0.000 2.422 43 C HA -0.142 4.318 4.460 0.000 0.000 0.279 43 C C 2.460 177.282 174.990 -0.280 0.000 1.305 43 C CA 1.721 60.560 59.018 -0.298 0.000 1.757 43 C CB -1.827 25.857 27.740 -0.092 0.000 1.962 43 C HN 0.706 nan 8.230 nan 0.000 0.499 44 T N -1.388 113.061 114.554 -0.175 0.000 3.186 44 T HA 0.060 4.410 4.350 0.000 0.000 0.257 44 T C 1.196 175.831 174.700 -0.108 0.000 1.029 44 T CA 0.790 62.819 62.100 -0.118 0.000 0.916 44 T CB -0.350 68.492 68.868 -0.044 0.000 1.041 44 T HN 0.561 nan 8.240 nan 0.000 0.562 45 S N -0.295 115.301 115.700 -0.172 0.000 2.607 45 S HA 0.151 4.621 4.470 0.000 0.000 0.224 45 S C 0.651 175.177 174.600 -0.123 0.000 0.969 45 S CA -0.633 57.495 58.200 -0.120 0.000 0.927 45 S CB -0.897 62.232 63.200 -0.119 0.000 0.772 45 S HN 0.577 nan 8.310 nan 0.000 0.533 46 C N 3.923 123.120 119.300 -0.171 0.000 2.319 46 C HA 0.445 4.905 4.460 0.000 0.000 0.323 46 C C 1.780 176.673 174.990 -0.162 0.000 1.277 46 C CA -0.935 57.978 59.018 -0.174 0.000 1.517 46 C CB 0.248 27.844 27.740 -0.241 0.000 2.206 46 C HN 0.683 nan 8.230 nan 0.000 0.486 47 H N 1.705 120.731 119.070 -0.074 0.000 2.489 47 H HA -0.125 4.431 4.556 -0.000 0.000 0.295 47 H C 1.762 177.053 175.328 -0.061 0.000 1.082 47 H CA 1.634 57.648 56.048 -0.057 0.000 1.295 47 H CB 0.051 29.788 29.762 -0.042 0.000 1.380 47 H HN 0.756 nan 8.280 nan 0.000 0.548 48 I N 0.609 120.890 120.570 -0.482 0.000 2.394 48 I HA -0.204 3.966 4.170 0.000 0.000 0.251 48 I C 1.617 177.630 176.117 -0.173 0.000 1.136 48 I CA 0.779 61.896 61.300 -0.305 0.000 1.425 48 I CB 0.037 37.828 38.000 -0.348 0.000 1.079 48 I HN 0.156 nan 8.210 nan 0.000 0.425 49 M N -0.301 119.194 119.600 -0.175 0.000 2.561 49 M HA -0.007 4.473 4.480 0.000 0.000 0.238 49 M C 1.456 177.696 176.300 -0.101 0.000 1.131 49 M CA 0.683 55.890 55.300 -0.154 0.000 1.046 49 M CB -1.391 31.101 32.600 -0.180 0.000 1.532 49 M HN 0.336 nan 8.290 nan 0.000 0.497 50 N N 1.155 119.821 118.700 -0.057 0.000 2.058 50 N HA -0.141 4.599 4.740 0.000 0.000 0.191 50 N C -1.039 174.470 175.510 -0.002 0.000 1.037 50 N CA 1.151 54.194 53.050 -0.012 0.000 0.848 50 N CB -0.662 37.839 38.487 0.023 0.000 1.021 50 N HN 0.182 nan 8.380 nan 0.000 0.422 51 P HA -0.137 nan 4.420 nan 0.000 0.216 51 P C 1.624 178.925 177.300 0.001 0.000 1.150 51 P CA 1.116 64.216 63.100 -0.000 0.000 0.837 51 P CB -0.089 31.602 31.700 -0.014 0.000 0.786 52 V N -3.252 116.611 119.914 -0.085 0.000 2.667 52 V HA 0.007 4.127 4.120 0.000 0.000 0.252 52 V C 2.237 178.378 176.094 0.079 0.000 1.065 52 V CA 2.042 64.246 62.300 -0.160 0.000 1.083 52 V CB -2.054 29.416 31.823 -0.589 0.000 0.692 52 V HN 0.079 nan 8.190 nan 0.000 0.468 53 G N 0.301 109.130 108.800 0.048 0.000 2.394 53 G HA2 -0.123 3.837 3.960 0.000 0.000 0.215 53 G HA3 -0.123 3.837 3.960 0.000 0.000 0.215 53 G C 1.541 176.533 174.900 0.153 0.000 1.165 53 G CA 1.129 46.296 45.100 0.112 0.000 0.784 53 G HN 0.402 nan 8.290 nan 0.000 0.535 54 V N 1.832 121.809 119.914 0.105 0.000 2.343 54 V HA -0.187 3.933 4.120 0.000 0.000 0.247 54 V C 3.348 179.513 176.094 0.117 0.000 1.051 54 V CA 2.471 64.826 62.300 0.091 0.000 1.036 54 V CB -0.829 31.031 31.823 0.061 0.000 0.654 54 V HN 0.653 nan 8.190 nan 0.000 0.451 55 T N -2.399 112.255 114.554 0.166 0.000 2.951 55 T HA -0.223 4.127 4.350 0.000 0.000 0.268 55 T C 1.809 176.631 174.700 0.203 0.000 1.073 55 T CA 1.553 63.762 62.100 0.181 0.000 1.134 55 T CB -0.473 68.537 68.868 0.235 0.000 0.884 55 T HN 0.593 nan 8.240 nan 0.000 0.479 56 H N 1.891 121.060 119.070 0.165 0.000 2.270 56 H HA 0.097 4.653 4.556 -0.000 0.000 0.299 56 H C 2.307 177.685 175.328 0.083 0.000 1.077 56 H CA 2.076 58.196 56.048 0.121 0.000 1.294 56 H CB -0.339 29.520 29.762 0.162 0.000 1.371 56 H HN 0.367 nan 8.280 nan 0.000 0.491 57 K N -0.537 119.865 120.400 0.003 0.000 2.280 57 K HA -0.076 4.244 4.320 0.000 0.000 0.202 57 K C 1.158 177.722 176.600 -0.059 0.000 1.047 57 K CA 0.813 57.050 56.287 -0.082 0.000 0.942 57 K CB 0.054 32.559 32.500 0.008 0.000 0.739 57 K HN 0.216 nan 8.250 nan 0.000 0.457 58 L N 0.455 121.671 121.223 -0.012 0.000 2.567 58 L HA 0.078 4.418 4.340 0.000 0.000 0.225 58 L C 0.795 177.654 176.870 -0.018 0.000 1.119 58 L CA 0.501 55.338 54.840 -0.005 0.000 0.871 58 L CB -0.007 42.066 42.059 0.022 0.000 1.036 58 L HN 0.104 nan 8.230 nan 0.000 0.459 59 S N -2.553 113.126 115.700 -0.034 0.000 2.747 59 S HA 0.558 5.028 4.470 0.000 0.000 0.300 59 S C 1.413 175.965 174.600 -0.080 0.000 1.121 59 S CA -0.152 58.031 58.200 -0.029 0.000 0.995 59 S CB 1.231 64.448 63.200 0.028 0.000 1.113 59 S HN 0.100 nan 8.310 nan 0.000 0.547 60 G N -0.284 108.443 108.800 -0.121 0.000 2.475 60 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 60 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 60 G C 0.794 175.518 174.900 -0.294 0.000 1.125 60 G CA 0.979 45.937 45.100 -0.235 0.000 0.755 60 G HN 0.919 nan 8.290 nan 0.000 0.565 61 H N -0.242 118.804 119.070 -0.041 0.000 2.519 61 H HA 0.507 5.062 4.556 -0.000 0.000 0.289 61 H C 2.317 177.560 175.328 -0.142 0.000 1.040 61 H CA 0.123 56.163 56.048 -0.014 0.000 1.165 61 H CB 0.488 30.293 29.762 0.072 0.000 1.462 61 H HN 0.350 nan 8.280 nan 0.000 0.555 62 A N 0.848 123.546 122.820 -0.204 0.000 2.024 62 A HA -0.197 4.123 4.320 0.000 0.000 0.220 62 A C 1.648 179.081 177.584 -0.252 0.000 1.164 62 A CA 1.552 53.330 52.037 -0.432 0.000 0.643 62 A CB -0.033 18.823 19.000 -0.238 0.000 0.806 62 A HN 0.340 nan 8.150 nan 0.000 0.451 63 N N -0.577 118.078 118.700 -0.076 0.000 2.214 63 N HA 0.226 4.966 4.740 0.000 0.000 0.214 63 N C 0.000 175.542 175.510 0.053 0.000 1.132 63 N CA 0.106 53.152 53.050 -0.007 0.000 0.856 63 N CB 0.189 38.668 38.487 -0.012 0.000 1.020 63 N HN 0.761 nan 8.380 nan 0.000 0.509 64 I N -1.793 118.849 120.570 0.120 0.000 2.648 64 I HA 0.549 4.719 4.170 0.000 0.000 0.304 64 I C 0.664 176.919 176.117 0.231 0.000 1.009 64 I CA -1.015 60.373 61.300 0.146 0.000 1.114 64 I CB 1.758 39.845 38.000 0.145 0.000 1.293 64 I HN -0.142 nan 8.210 nan 0.000 0.449 65 S N 3.215 118.997 115.700 0.136 0.000 2.608 65 S HA 0.142 4.612 4.470 0.000 0.000 0.261 65 S C 1.116 175.745 174.600 0.049 0.000 1.314 65 S CA -0.478 57.787 58.200 0.109 0.000 0.992 65 S CB 1.081 64.305 63.200 0.040 0.000 0.935 65 S HN 0.891 nan 8.310 nan 0.000 0.564 66 C N 1.138 120.419 119.300 -0.031 0.000 2.413 66 C HA -0.053 4.407 4.460 0.000 0.000 0.276 66 C C 2.569 177.622 174.990 0.105 0.000 1.236 66 C CA 0.781 59.778 59.018 -0.035 0.000 1.735 66 C CB -1.738 25.990 27.740 -0.020 0.000 2.031 66 C HN 0.881 nan 8.230 nan 0.000 0.474 67 N N 0.843 119.599 118.700 0.093 0.000 2.515 67 N HA -0.054 4.686 4.740 0.000 0.000 0.185 67 N C 1.038 176.601 175.510 0.089 0.000 1.109 67 N CA 0.652 53.769 53.050 0.111 0.000 0.903 67 N CB -0.520 38.027 38.487 0.100 0.000 0.969 67 N HN 0.507 nan 8.380 nan 0.000 0.450 68 D N -0.484 119.967 120.400 0.085 0.000 2.221 68 D HA -0.077 4.563 4.640 0.000 0.000 0.204 68 D C 1.464 177.833 176.300 0.116 0.000 0.982 68 D CA 0.770 54.857 54.000 0.146 0.000 0.857 68 D CB 0.112 40.959 40.800 0.077 0.000 0.934 68 D HN 0.282 nan 8.370 nan 0.000 0.475 69 C N -1.007 118.260 119.300 -0.054 0.000 2.535 69 C HA 0.096 4.556 4.460 0.000 0.000 0.310 69 C C 2.246 177.051 174.990 -0.307 0.000 1.344 69 C CA -0.213 58.663 59.018 -0.237 0.000 1.831 69 C CB -0.480 27.020 27.740 -0.399 0.000 2.284 69 C HN 0.410 nan 8.230 nan 0.000 0.523 70 H N 0.630 119.663 119.070 -0.062 0.000 2.551 70 H HA 0.364 4.920 4.556 -0.000 0.000 0.266 70 H C 0.818 176.085 175.328 -0.102 0.000 0.964 70 H CA 1.127 57.154 56.048 -0.035 0.000 1.180 70 H CB 0.199 29.984 29.762 0.038 0.000 1.408 70 H HN 0.463 nan 8.280 nan 0.000 0.563 71 A N 1.172 123.929 122.820 -0.106 0.000 2.454 71 A HA 0.534 4.854 4.320 0.000 0.000 0.302 71 A C -2.589 174.756 177.584 -0.398 0.000 1.079 71 A CA -1.744 50.077 52.037 -0.361 0.000 0.731 71 A CB 1.449 20.434 19.000 -0.025 0.000 1.299 71 A HN -0.154 nan 8.150 nan 0.000 0.413 72 P HA 0.112 nan 4.420 nan 0.000 0.266 72 P C 0.055 177.264 177.300 -0.151 0.000 1.195 72 P CA 0.480 63.368 63.100 -0.352 0.000 0.768 72 P CB 0.182 31.718 31.700 -0.272 0.000 0.838 73 H N -0.300 118.708 119.070 -0.103 0.000 2.448 73 H HA -0.003 4.553 4.556 0.000 0.000 0.292 73 H C 1.134 176.434 175.328 -0.047 0.000 1.035 73 H CA -0.123 55.885 56.048 -0.067 0.000 1.349 73 H CB 0.153 29.879 29.762 -0.060 0.000 1.425 73 H HN 0.499 nan 8.280 nan 0.000 0.539 74 N N 1.723 120.461 118.700 0.064 0.000 2.411 74 N HA -0.111 4.629 4.740 0.000 0.000 0.261 74 N C 1.017 176.542 175.510 0.026 0.000 1.248 74 N CA -0.306 52.762 53.050 0.030 0.000 0.885 74 N CB 0.821 39.312 38.487 0.006 0.000 1.062 74 N HN 0.176 nan 8.380 nan 0.000 0.471 75 L N 5.780 127.018 121.223 0.025 0.000 2.093 75 L HA -0.072 4.268 4.340 0.000 0.000 0.208 75 L C 1.982 178.868 176.870 0.027 0.000 1.085 75 L CA 1.479 56.334 54.840 0.025 0.000 0.755 75 L CB -0.324 41.747 42.059 0.019 0.000 0.904 75 L HN 0.698 nan 8.230 nan 0.000 0.435 76 L N -0.751 120.486 121.223 0.023 0.000 2.201 76 L HA -0.079 4.261 4.340 0.000 0.000 0.212 76 L C 2.461 179.351 176.870 0.033 0.000 1.105 76 L CA 0.910 55.765 54.840 0.025 0.000 0.775 76 L CB -0.846 41.224 42.059 0.019 0.000 0.913 76 L HN 0.341 nan 8.230 nan 0.000 0.440 77 A N -0.382 122.455 122.820 0.029 0.000 2.030 77 A HA -0.094 4.226 4.320 0.000 0.000 0.215 77 A C 2.379 180.004 177.584 0.068 0.000 1.164 77 A CA 0.745 52.805 52.037 0.038 0.000 0.697 77 A CB -0.110 18.892 19.000 0.004 0.000 0.827 77 A HN 0.253 nan 8.150 nan 0.000 0.457 78 K N -0.010 120.422 120.400 0.053 0.000 2.044 78 K HA 0.049 4.369 4.320 0.000 0.000 0.204 78 K C 1.772 178.447 176.600 0.126 0.000 1.049 78 K CA 0.867 57.200 56.287 0.077 0.000 0.945 78 K CB -0.264 32.264 32.500 0.047 0.000 0.724 78 K HN 0.438 nan 8.250 nan 0.000 0.440 79 L N 1.374 122.647 121.223 0.083 0.000 1.989 79 L HA -0.142 4.198 4.340 0.000 0.000 0.211 79 L C -0.668 176.248 176.870 0.078 0.000 1.071 79 L CA 1.278 56.159 54.840 0.068 0.000 0.749 79 L CB -1.485 40.600 42.059 0.043 0.000 0.890 79 L HN 0.238 nan 8.230 nan 0.000 0.431 80 P HA -0.229 nan 4.420 nan 0.000 0.218 80 P C 1.653 179.006 177.300 0.088 0.000 1.149 80 P CA 1.519 64.660 63.100 0.068 0.000 0.817 80 P CB -0.117 31.622 31.700 0.064 0.000 0.785 81 F N 1.585 121.538 119.950 0.005 0.000 2.146 81 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 81 F C 2.189 177.997 175.800 0.012 0.000 1.096 81 F CA 1.539 59.544 58.000 0.007 0.000 1.275 81 F CB -0.378 38.627 39.000 0.007 0.000 1.008 81 F HN -0.265 nan 8.300 nan 0.000 0.480 82 K N 0.119 120.654 120.400 0.225 0.000 2.063 82 K HA -0.150 4.170 4.320 0.000 0.000 0.208 82 K C 2.283 178.890 176.600 0.011 0.000 1.048 82 K CA 1.309 57.671 56.287 0.124 0.000 0.928 82 K CB -0.495 32.076 32.500 0.118 0.000 0.713 82 K HN 0.351 nan 8.250 nan 0.000 0.442 83 A N 0.983 123.804 122.820 0.001 0.000 1.898 83 A HA -0.114 4.206 4.320 0.000 0.000 0.216 83 A C 2.096 179.645 177.584 -0.058 0.000 1.181 83 A CA 1.233 53.261 52.037 -0.015 0.000 0.620 83 A CB -0.473 18.525 19.000 -0.003 0.000 0.819 83 A HN 0.170 nan 8.150 nan 0.000 0.442 84 I N -0.402 120.102 120.570 -0.110 0.000 2.233 84 I HA -0.212 3.958 4.170 0.000 0.000 0.243 84 I C 2.975 178.969 176.117 -0.204 0.000 1.093 84 I CA 0.936 62.144 61.300 -0.153 0.000 1.380 84 I CB -0.323 37.570 38.000 -0.178 0.000 1.067 84 I HN 0.346 nan 8.210 nan 0.000 0.413 85 A N 1.001 123.626 122.820 -0.325 0.000 1.877 85 A HA -0.134 4.186 4.320 0.000 0.000 0.216 85 A C 2.445 179.952 177.584 -0.128 0.000 1.186 85 A CA 1.930 53.787 52.037 -0.301 0.000 0.620 85 A CB -1.518 17.220 19.000 -0.437 0.000 0.822 85 A HN 0.449 nan 8.150 nan 0.000 0.443 86 G N -0.530 108.231 108.800 -0.065 0.000 2.440 86 G HA2 -0.040 3.920 3.960 0.000 0.000 0.218 86 G HA3 -0.040 3.920 3.960 0.000 0.000 0.218 86 G C 1.727 176.628 174.900 0.002 0.000 1.154 86 G CA 1.617 46.724 45.100 0.011 0.000 0.767 86 G HN 0.825 nan 8.290 nan 0.000 0.552 87 A N 0.639 123.446 122.820 -0.022 0.000 1.898 87 A HA 0.052 4.372 4.320 0.000 0.000 0.216 87 A C 2.424 180.008 177.584 0.001 0.000 1.181 87 A CA 1.611 53.641 52.037 -0.011 0.000 0.620 87 A CB -0.394 18.585 19.000 -0.035 0.000 0.819 87 A HN 0.335 nan 8.150 nan 0.000 0.442 88 R N -0.227 120.251 120.500 -0.036 0.000 2.105 88 R HA -0.136 4.204 4.340 0.000 0.000 0.239 88 R C 1.500 177.821 176.300 0.036 0.000 1.135 88 R CA 1.708 57.801 56.100 -0.012 0.000 0.967 88 R CB -0.256 30.006 30.300 -0.062 0.000 0.861 88 R HN 0.513 nan 8.270 nan 0.000 0.442 89 D N -0.452 119.942 120.400 -0.010 0.000 2.137 89 D HA -0.076 4.564 4.640 0.000 0.000 0.202 89 D C 1.954 178.235 176.300 -0.032 0.000 0.970 89 D CA 0.876 54.854 54.000 -0.037 0.000 0.837 89 D CB -0.188 40.571 40.800 -0.069 0.000 0.981 89 D HN -0.011 nan 8.370 nan 0.000 0.475 90 V N 0.928 120.839 119.914 -0.004 0.000 2.392 90 V HA -0.276 3.844 4.120 0.000 0.000 0.249 90 V C 2.220 178.319 176.094 0.009 0.000 1.059 90 V CA 1.451 63.749 62.300 -0.003 0.000 1.051 90 V CB -0.629 31.210 31.823 0.026 0.000 0.658 90 V HN 0.205 nan 8.190 nan 0.000 0.455 91 Y N -0.395 119.865 120.300 -0.067 0.000 2.114 91 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 91 Y C 2.553 178.397 175.900 -0.094 0.000 1.143 91 Y CA 1.866 59.922 58.100 -0.074 0.000 1.135 91 Y CB -0.103 38.316 38.460 -0.069 0.000 0.980 91 Y HN 0.092 nan 8.280 nan 0.000 0.499 92 M N 0.275 119.835 119.600 -0.067 0.000 2.460 92 M HA -0.163 4.317 4.480 0.000 0.000 0.263 92 M C 1.544 177.718 176.300 -0.210 0.000 1.071 92 M CA 1.243 56.445 55.300 -0.164 0.000 1.096 92 M CB -1.291 31.284 32.600 -0.042 0.000 1.408 92 M HN 0.390 nan 8.290 nan 0.000 0.463 93 N N -0.183 118.410 118.700 -0.178 0.000 2.395 93 N HA -0.069 4.671 4.740 0.000 0.000 0.175 93 N C 1.528 176.936 175.510 -0.171 0.000 1.029 93 N CA 1.654 54.604 53.050 -0.167 0.000 0.897 93 N CB 0.301 38.700 38.487 -0.147 0.000 0.991 93 N HN 0.428 nan 8.380 nan 0.000 0.441 94 T N -2.349 112.079 114.554 -0.211 0.000 3.053 94 T HA 0.177 4.527 4.350 0.000 0.000 0.236 94 T C 1.713 176.237 174.700 -0.293 0.000 0.996 94 T CA 0.249 62.232 62.100 -0.195 0.000 1.185 94 T CB -0.342 68.449 68.868 -0.129 0.000 0.892 94 T HN 0.019 nan 8.240 nan 0.000 0.432 95 L N 1.025 121.943 121.223 -0.508 0.000 2.513 95 L HA 0.435 4.775 4.340 0.000 0.000 0.222 95 L C 1.641 178.028 176.870 -0.805 0.000 1.096 95 L CA -0.141 54.338 54.840 -0.601 0.000 0.857 95 L CB -0.196 41.526 42.059 -0.563 0.000 1.026 95 L HN 0.426 nan 8.230 nan 0.000 0.469 96 G N -1.305 106.963 108.800 -0.886 0.000 2.535 96 G HA2 0.352 4.312 3.960 0.000 0.000 0.303 96 G HA3 0.352 4.312 3.960 0.000 0.000 0.303 96 G C -1.192 173.303 174.900 -0.675 0.000 1.237 96 G CA -0.353 44.322 45.100 -0.707 0.000 0.986 96 G HN 0.330 nan 8.290 nan 0.000 0.494 97 H N 0.287 119.303 119.070 -0.090 0.000 2.791 97 H HA 0.355 4.911 4.556 0.000 0.000 0.272 97 H C -2.188 173.113 175.328 -0.044 0.000 1.188 97 H CA -1.156 54.855 56.048 -0.061 0.000 1.436 97 H CB 0.697 30.434 29.762 -0.041 0.000 1.467 97 H HN 0.279 nan 8.280 nan 0.000 0.500 98 P HA 0.128 nan 4.420 nan 0.000 0.269 98 P C 0.959 178.271 177.300 0.019 0.000 1.209 98 P CA -0.297 62.804 63.100 0.001 0.000 0.776 98 P CB 0.974 32.652 31.700 -0.037 0.000 0.876 99 G N 0.797 109.603 108.800 0.010 0.000 2.553 99 G HA2 0.017 3.977 3.960 0.000 0.000 0.278 99 G HA3 0.017 3.977 3.960 0.000 0.000 0.278 99 G C 0.363 175.265 174.900 0.002 0.000 1.349 99 G CA -0.328 44.778 45.100 0.010 0.000 1.037 99 G HN 0.381 nan 8.290 nan 0.000 0.508 100 D N -1.061 119.340 120.400 0.002 0.000 2.183 100 D HA -0.007 4.633 4.640 0.000 0.000 0.203 100 D C 0.944 177.242 176.300 -0.004 0.000 0.969 100 D CA 0.679 54.679 54.000 0.000 0.000 0.842 100 D CB 0.079 40.880 40.800 0.002 0.000 0.957 100 D HN 0.014 nan 8.370 nan 0.000 0.484 101 L N 1.473 122.693 121.223 -0.004 0.000 2.262 101 L HA 0.348 4.688 4.340 0.000 0.000 0.288 101 L C -0.354 176.507 176.870 -0.014 0.000 1.035 101 L CA -0.440 54.396 54.840 -0.007 0.000 0.820 101 L CB 1.491 43.549 42.059 -0.001 0.000 1.204 101 L HN -0.237 nan 8.230 nan 0.000 0.424 102 I N 5.546 126.101 120.570 -0.026 0.000 2.291 102 I HA 0.299 4.469 4.170 0.000 0.000 0.290 102 I C -0.343 175.754 176.117 -0.034 0.000 1.050 102 I CA 0.040 61.316 61.300 -0.039 0.000 1.245 102 I CB 0.626 38.588 38.000 -0.064 0.000 1.405 102 I HN 0.376 nan 8.210 nan 0.000 0.478 103 L N 5.607 126.816 121.223 -0.024 0.000 2.362 103 L HA 0.680 5.020 4.340 0.000 0.000 0.271 103 L C 0.314 177.176 176.870 -0.013 0.000 1.002 103 L CA -0.945 53.887 54.840 -0.014 0.000 0.818 103 L CB 1.987 44.044 42.059 -0.003 0.000 1.298 103 L HN 0.592 nan 8.230 nan 0.000 0.420 104 A N 1.670 124.486 122.820 -0.006 0.000 2.498 104 A HA 0.517 4.837 4.320 0.000 0.000 0.239 104 A C 0.559 178.145 177.584 0.003 0.000 1.068 104 A CA 0.359 52.399 52.037 0.004 0.000 0.766 104 A CB 0.266 19.279 19.000 0.021 0.000 1.003 104 A HN 0.819 nan 8.150 nan 0.000 0.497 105 G N 0.426 109.234 108.800 0.014 0.000 2.588 105 G HA2 0.402 4.362 3.960 0.000 0.000 0.281 105 G HA3 0.402 4.362 3.960 0.000 0.000 0.281 105 G C 0.926 175.844 174.900 0.029 0.000 1.236 105 G CA -0.609 44.502 45.100 0.019 0.000 0.969 105 G HN 0.602 nan 8.290 nan 0.000 0.504 106 M N -0.608 119.016 119.600 0.041 0.000 2.279 106 M HA -0.053 4.427 4.480 0.000 0.000 0.264 106 M C 2.149 178.493 176.300 0.073 0.000 1.062 106 M CA 1.198 56.533 55.300 0.060 0.000 1.099 106 M CB -0.755 31.886 32.600 0.068 0.000 1.394 106 M HN 0.850 nan 8.290 nan 0.000 0.426 107 E N -0.287 119.964 120.200 0.084 0.000 2.072 107 E HA -0.166 4.184 4.350 0.000 0.000 0.190 107 E C 1.872 178.561 176.600 0.148 0.000 0.982 107 E CA 1.767 58.242 56.400 0.126 0.000 0.803 107 E CB 0.117 29.911 29.700 0.157 0.000 0.755 107 E HN 0.508 nan 8.360 nan 0.000 0.453 108 T N -0.456 114.193 114.554 0.159 0.000 2.867 108 T HA -0.135 4.215 4.350 0.000 0.000 0.268 108 T C 1.702 176.422 174.700 0.033 0.000 1.057 108 T CA 1.412 63.611 62.100 0.165 0.000 1.136 108 T CB -0.167 68.839 68.868 0.230 0.000 0.874 108 T HN 0.077 nan 8.240 nan 0.000 0.466 109 K N 0.360 120.742 120.400 -0.030 0.000 2.063 109 K HA -0.128 4.192 4.320 0.000 0.000 0.208 109 K C 2.502 179.044 176.600 -0.096 0.000 1.048 109 K CA 1.878 58.048 56.287 -0.195 0.000 0.928 109 K CB -0.170 32.146 32.500 -0.307 0.000 0.713 109 K HN 0.359 nan 8.250 nan 0.000 0.442 110 E N 0.294 120.519 120.200 0.042 0.000 2.072 110 E HA -0.136 4.214 4.350 0.000 0.000 0.191 110 E C 1.870 178.464 176.600 -0.010 0.000 0.985 110 E CA 0.897 57.345 56.400 0.080 0.000 0.801 110 E CB -0.043 29.706 29.700 0.082 0.000 0.750 110 E HN 0.199 nan 8.360 nan 0.000 0.452 111 V N -0.811 119.065 119.914 -0.064 0.000 2.548 111 V HA -0.133 3.987 4.120 0.000 0.000 0.249 111 V C 1.888 177.860 176.094 -0.203 0.000 1.055 111 V CA 1.338 63.530 62.300 -0.180 0.000 1.065 111 V CB -0.155 31.455 31.823 -0.356 0.000 0.681 111 V HN 0.119 nan 8.190 nan 0.000 0.462 112 V N 1.447 121.260 119.914 -0.168 0.000 2.261 112 V HA -0.239 3.881 4.120 0.000 0.000 0.246 112 V C 2.564 178.571 176.094 -0.145 0.000 1.047 112 V CA 2.780 64.950 62.300 -0.216 0.000 1.015 112 V CB -1.270 30.408 31.823 -0.242 0.000 0.642 112 V HN 0.690 nan 8.190 nan 0.000 0.446 113 N N 0.271 118.930 118.700 -0.068 0.000 2.166 113 N HA -0.119 4.621 4.740 0.000 0.000 0.186 113 N C 1.670 177.182 175.510 0.003 0.000 1.019 113 N CA 1.416 54.481 53.050 0.025 0.000 0.856 113 N CB -0.297 38.309 38.487 0.199 0.000 0.993 113 N HN 0.438 nan 8.380 nan 0.000 0.426 114 A N -0.071 122.725 122.820 -0.040 0.000 2.015 114 A HA -0.056 4.264 4.320 0.000 0.000 0.219 114 A C 1.896 179.421 177.584 -0.099 0.000 1.163 114 A CA 1.127 53.127 52.037 -0.062 0.000 0.646 114 A CB -0.360 18.585 19.000 -0.091 0.000 0.806 114 A HN 0.308 nan 8.150 nan 0.000 0.448 115 N N -0.164 118.445 118.700 -0.152 0.000 2.250 115 N HA -0.093 4.647 4.740 0.000 0.000 0.181 115 N C 1.672 177.161 175.510 -0.034 0.000 1.017 115 N CA 1.322 54.275 53.050 -0.162 0.000 0.866 115 N CB -0.741 37.583 38.487 -0.271 0.000 0.985 115 N HN 0.509 nan 8.380 nan 0.000 0.429 116 C N 1.548 120.840 119.300 -0.013 0.000 2.376 116 C HA -0.134 4.326 4.460 0.000 0.000 0.275 116 C C 2.466 177.533 174.990 0.128 0.000 1.200 116 C CA 0.755 59.826 59.018 0.089 0.000 1.756 116 C CB -0.843 26.935 27.740 0.063 0.000 2.050 116 C HN 0.510 nan 8.230 nan 0.000 0.460 117 K N 1.212 121.651 120.400 0.065 0.000 2.097 117 K HA -0.048 4.272 4.320 0.000 0.000 0.205 117 K C 2.251 178.871 176.600 0.034 0.000 1.050 117 K CA 1.425 57.746 56.287 0.058 0.000 0.938 117 K CB -0.345 32.175 32.500 0.033 0.000 0.718 117 K HN 0.504 nan 8.250 nan 0.000 0.442 118 A N 0.685 123.516 122.820 0.018 0.000 1.972 118 A HA -0.168 4.152 4.320 0.000 0.000 0.219 118 A C 2.097 179.674 177.584 -0.011 0.000 1.169 118 A CA 1.375 53.428 52.037 0.027 0.000 0.635 118 A CB -0.579 18.475 19.000 0.090 0.000 0.810 118 A HN 0.419 nan 8.150 nan 0.000 0.446 119 C N -2.128 117.130 119.300 -0.070 0.000 2.865 119 C HA 0.266 4.726 4.460 0.000 0.000 0.280 119 C C 1.012 175.736 174.990 -0.443 0.000 1.255 119 C CA -0.160 58.703 59.018 -0.260 0.000 1.705 119 C CB -0.779 26.754 27.740 -0.345 0.000 2.080 119 C HN 0.642 nan 8.230 nan 0.000 0.591 120 H N -0.272 118.806 119.070 0.014 0.000 2.651 120 H HA 0.150 4.706 4.556 0.000 0.000 0.241 120 H C 1.252 176.584 175.328 0.007 0.000 1.225 120 H CA 0.080 56.130 56.048 0.005 0.000 0.942 120 H CB -0.008 29.750 29.762 -0.007 0.000 1.996 120 H HN 0.230 nan 8.280 nan 0.000 0.600 121 T N 0.986 115.583 114.554 0.071 0.000 2.708 121 T HA -0.120 4.230 4.350 0.000 0.000 0.266 121 T C 2.241 176.971 174.700 0.050 0.000 1.037 121 T CA 0.991 63.121 62.100 0.051 0.000 1.146 121 T CB 0.128 69.011 68.868 0.024 0.000 0.865 121 T HN 0.190 nan 8.240 nan 0.000 0.435 122 M N 1.263 120.889 119.600 0.043 0.000 2.229 122 M HA -0.022 4.458 4.480 0.000 0.000 0.264 122 M C 2.469 178.794 176.300 0.043 0.000 1.063 122 M CA 1.286 56.607 55.300 0.035 0.000 1.114 122 M CB -1.834 30.780 32.600 0.024 0.000 1.387 122 M HN 0.212 nan 8.290 nan 0.000 0.420 123 T N 1.067 115.659 114.554 0.063 0.000 2.833 123 T HA -0.077 4.273 4.350 0.000 0.000 0.269 123 T C 1.520 176.247 174.700 0.046 0.000 1.054 123 T CA 1.119 63.252 62.100 0.055 0.000 1.135 123 T CB -0.150 68.756 68.868 0.064 0.000 0.869 123 T HN 0.420 nan 8.240 nan 0.000 0.466 124 N N 0.978 119.708 118.700 0.051 0.000 2.205 124 N HA 0.078 4.818 4.740 0.000 0.000 0.201 124 N C 1.834 177.364 175.510 0.033 0.000 1.128 124 N CA 0.242 53.318 53.050 0.044 0.000 0.867 124 N CB 0.600 39.119 38.487 0.054 0.000 0.996 124 N HN 0.333 nan 8.380 nan 0.000 0.503 125 V N 0.572 120.503 119.914 0.029 0.000 2.469 125 V HA -0.176 3.944 4.120 0.000 0.000 0.251 125 V C 1.493 177.596 176.094 0.016 0.000 1.064 125 V CA 1.651 63.963 62.300 0.021 0.000 1.066 125 V CB -0.711 31.122 31.823 0.017 0.000 0.667 125 V HN 0.377 nan 8.190 nan 0.000 0.461 126 E N -0.367 119.843 120.200 0.016 0.000 2.685 126 E HA 0.544 4.894 4.350 0.000 0.000 0.208 126 E C -0.306 176.301 176.600 0.011 0.000 0.996 126 E CA -0.175 56.232 56.400 0.012 0.000 1.054 126 E CB 1.049 30.755 29.700 0.010 0.000 1.075 126 E HN 0.380 nan 8.360 nan 0.000 0.460 127 V N 0.843 120.765 119.914 0.013 0.000 2.925 127 V HA 0.516 4.636 4.120 0.000 0.000 0.311 127 V C -0.511 175.590 176.094 0.011 0.000 1.104 127 V CA -0.611 61.696 62.300 0.012 0.000 0.954 127 V CB 2.035 33.868 31.823 0.017 0.000 1.022 127 V HN 0.333 nan 8.190 nan 0.000 0.427 128 A N 2.587 125.411 122.820 0.006 0.000 3.117 128 A HA 0.313 4.633 4.320 0.000 0.000 0.255 128 A C 1.418 179.004 177.584 0.002 0.000 1.583 128 A CA 0.493 52.532 52.037 0.003 0.000 1.234 128 A CB -0.566 18.433 19.000 -0.002 0.000 1.076 128 A HN 1.092 nan 8.150 nan 0.000 0.653 129 S N -0.590 115.117 115.700 0.011 0.000 2.481 129 S HA -0.089 4.381 4.470 0.000 0.000 0.231 129 S C 1.537 176.144 174.600 0.010 0.000 0.996 129 S CA 0.843 59.052 58.200 0.015 0.000 0.942 129 S CB -0.502 62.719 63.200 0.034 0.000 0.768 129 S HN 0.600 nan 8.310 nan 0.000 0.520 130 M N 0.912 120.515 119.600 0.006 0.000 2.562 130 M HA 0.123 4.603 4.480 0.000 0.000 0.257 130 M C 1.688 177.971 176.300 -0.029 0.000 1.099 130 M CA 0.756 56.051 55.300 -0.008 0.000 1.099 130 M CB -0.027 32.570 32.600 -0.005 0.000 1.427 130 M HN 0.265 nan 8.290 nan 0.000 0.489 131 E N -0.239 119.947 120.200 -0.024 0.000 2.290 131 E HA 0.118 4.468 4.350 0.000 0.000 0.197 131 E C 2.000 178.578 176.600 -0.037 0.000 0.948 131 E CA 0.806 57.188 56.400 -0.031 0.000 0.895 131 E CB 0.037 29.725 29.700 -0.021 0.000 0.865 131 E HN 0.421 nan 8.360 nan 0.000 0.486 132 A N 1.989 124.791 122.820 -0.031 0.000 1.843 132 A HA -0.025 4.295 4.320 0.000 0.000 0.213 132 A C 1.106 178.664 177.584 -0.042 0.000 1.202 132 A CA 0.823 52.841 52.037 -0.032 0.000 0.607 132 A CB 0.019 19.005 19.000 -0.024 0.000 0.847 132 A HN -0.077 nan 8.150 nan 0.000 0.445 133 K N 0.199 120.574 120.400 -0.042 0.000 2.130 133 K HA 0.250 4.570 4.320 0.000 0.000 0.268 133 K C 0.354 176.892 176.600 -0.103 0.000 0.983 133 K CA -0.377 55.879 56.287 -0.052 0.000 0.893 133 K CB 1.791 34.278 32.500 -0.022 0.000 1.066 133 K HN 0.366 nan 8.250 nan 0.000 0.450 134 K N 1.466 121.752 120.400 -0.189 0.000 2.057 134 K HA -0.107 4.213 4.320 0.000 0.000 0.207 134 K C -0.206 176.052 176.600 -0.570 0.000 1.049 134 K CA 1.540 57.563 56.287 -0.439 0.000 0.931 134 K CB 0.144 32.259 32.500 -0.641 0.000 0.714 134 K HN 0.491 nan 8.250 nan 0.000 0.440 135 Y N -1.290 119.014 120.300 0.007 0.000 2.468 135 Y HA 0.172 4.721 4.550 -0.000 0.000 0.342 135 Y C 1.368 177.281 175.900 0.022 0.000 1.021 135 Y CA -1.646 56.461 58.100 0.012 0.000 1.079 135 Y CB 1.409 39.876 38.460 0.012 0.000 1.226 135 Y HN -0.046 nan 8.280 nan 0.000 0.460 136 C N -0.270 119.152 119.300 0.202 0.000 2.398 136 C HA -0.225 4.235 4.460 0.000 0.000 0.276 136 C C 2.486 177.594 174.990 0.196 0.000 1.222 136 C CA 2.100 61.227 59.018 0.182 0.000 1.746 136 C CB -1.355 26.483 27.740 0.163 0.000 2.039 136 C HN 1.031 nan 8.230 nan 0.000 0.470 137 T N -1.411 113.247 114.554 0.173 0.000 3.163 137 T HA -0.073 4.277 4.350 0.000 0.000 0.260 137 T C 0.786 175.542 174.700 0.094 0.000 1.156 137 T CA 1.174 63.352 62.100 0.130 0.000 1.072 137 T CB -0.460 68.449 68.868 0.068 0.000 0.937 137 T HN 0.444 nan 8.240 nan 0.000 0.528 138 D N 0.362 120.827 120.400 0.108 0.000 2.269 138 D HA 0.050 4.690 4.640 0.000 0.000 0.208 138 D C 1.748 178.043 176.300 -0.008 0.000 0.963 138 D CA 0.341 54.380 54.000 0.066 0.000 0.864 138 D CB -0.158 40.688 40.800 0.076 0.000 0.936 138 D HN 0.500 nan 8.370 nan 0.000 0.505 139 C N -0.496 118.761 119.300 -0.071 0.000 2.487 139 C HA 0.070 4.530 4.460 0.000 0.000 0.311 139 C C 1.132 175.942 174.990 -0.300 0.000 1.367 139 C CA -0.182 58.706 59.018 -0.217 0.000 1.865 139 C CB -0.387 27.152 27.740 -0.335 0.000 2.277 139 C HN 0.346 nan 8.230 nan 0.000 0.521 140 H N 1.712 120.787 119.070 0.010 0.000 2.768 140 H HA 0.186 4.742 4.556 0.000 0.000 0.219 140 H C 1.239 176.572 175.328 0.009 0.000 1.898 140 H CA 0.135 56.185 56.048 0.003 0.000 1.313 140 H CB -0.184 29.573 29.762 -0.008 0.000 1.701 140 H HN 0.501 nan 8.280 nan 0.000 0.534 141 R N 0.564 121.099 120.500 0.059 0.000 2.091 141 R HA -0.104 4.236 4.340 0.000 0.000 0.238 141 R C 1.484 177.817 176.300 0.056 0.000 1.136 141 R CA 1.020 57.149 56.100 0.049 0.000 0.959 141 R CB 0.168 30.485 30.300 0.027 0.000 0.856 141 R HN 0.356 nan 8.270 nan 0.000 0.437 142 N N 0.261 118.998 118.700 0.061 0.000 2.461 142 N HA -0.035 4.705 4.740 0.000 0.000 0.188 142 N C 1.271 176.808 175.510 0.044 0.000 1.134 142 N CA 0.478 53.560 53.050 0.053 0.000 0.878 142 N CB 0.438 38.954 38.487 0.048 0.000 0.972 142 N HN 0.054 nan 8.380 nan 0.000 0.456 143 V N 0.785 120.731 119.914 0.053 0.000 2.759 143 V HA -0.160 3.960 4.120 0.000 0.000 0.256 143 V C 1.552 177.595 176.094 -0.085 0.000 1.080 143 V CA 1.020 63.332 62.300 0.019 0.000 1.101 143 V CB -0.504 31.347 31.823 0.047 0.000 0.698 143 V HN 0.315 nan 8.190 nan 0.000 0.477 144 Q N 0.568 120.355 119.800 -0.021 0.000 3.159 144 Q HA -0.004 4.336 4.340 0.000 0.000 0.280 144 Q C 0.108 176.160 176.000 0.086 0.000 1.403 144 Q CA -0.107 55.707 55.803 0.018 0.000 0.957 144 Q CB -0.846 27.926 28.738 0.056 0.000 1.729 144 Q HN 0.672 nan 8.270 nan 0.000 0.551 145 H N 2.039 121.150 119.070 0.069 0.000 2.776 145 H HA -0.247 4.309 4.556 -0.000 0.000 0.300 145 H C -0.067 175.296 175.328 0.060 0.000 1.161 145 H CA 1.242 57.334 56.048 0.074 0.000 1.147 145 H CB -1.500 28.300 29.762 0.063 0.000 1.366 145 H HN 0.811 nan 8.280 nan 0.000 0.397 146 M N -1.244 118.414 119.600 0.097 0.000 2.297 146 M HA -0.301 4.179 4.480 0.000 0.000 0.200 146 M C 1.583 177.928 176.300 0.075 0.000 0.414 146 M CA 1.637 56.983 55.300 0.076 0.000 0.449 146 M CB -0.795 31.849 32.600 0.072 0.000 1.436 146 M HN 0.566 nan 8.290 nan 0.000 0.912 147 R N -0.936 119.610 120.500 0.076 0.000 2.280 147 R HA -0.013 4.327 4.340 0.000 0.000 0.207 147 R C 1.400 177.727 176.300 0.045 0.000 1.043 147 R CA 1.036 57.175 56.100 0.065 0.000 1.006 147 R CB 0.002 30.341 30.300 0.066 0.000 0.885 147 R HN 0.447 nan 8.270 nan 0.000 0.467 148 M N 1.004 120.628 119.600 0.040 0.000 2.509 148 M HA 0.178 4.658 4.480 0.000 0.000 0.250 148 M C 0.120 176.437 176.300 0.027 0.000 1.132 148 M CA 0.445 55.764 55.300 0.030 0.000 1.080 148 M CB 0.016 32.631 32.600 0.026 0.000 1.408 148 M HN 0.039 nan 8.290 nan 0.000 0.484 149 K N 1.230 121.649 120.400 0.031 0.000 2.202 149 K HA 0.256 4.576 4.320 0.000 0.000 0.264 149 K C -2.235 174.380 176.600 0.025 0.000 1.010 149 K CA -1.579 54.724 56.287 0.027 0.000 0.940 149 K CB -0.203 32.316 32.500 0.031 0.000 0.983 149 K HN -0.054 nan 8.250 nan 0.000 0.475 150 P HA -0.087 nan 4.420 nan 0.000 0.266 150 P C 0.792 178.104 177.300 0.020 0.000 1.193 150 P CA -0.099 63.011 63.100 0.018 0.000 0.770 150 P CB 0.342 32.051 31.700 0.015 0.000 0.836 151 I N 1.675 122.256 120.570 0.018 0.000 2.264 151 I HA -0.221 3.949 4.170 0.000 0.000 0.248 151 I C 2.050 178.177 176.117 0.018 0.000 1.111 151 I CA 2.191 63.502 61.300 0.018 0.000 1.382 151 I CB -1.875 36.133 38.000 0.014 0.000 1.060 151 I HN 0.394 nan 8.210 nan 0.000 0.418 152 S N -0.051 115.658 115.700 0.015 0.000 2.507 152 S HA -0.111 4.359 4.470 0.000 0.000 0.235 152 S C 1.767 176.378 174.600 0.017 0.000 0.988 152 S CA 1.178 59.387 58.200 0.014 0.000 0.944 152 S CB -1.018 62.188 63.200 0.011 0.000 0.762 152 S HN 0.622 nan 8.310 nan 0.000 0.526 153 T N -0.502 114.064 114.554 0.020 0.000 3.129 153 T HA 0.240 4.590 4.350 0.000 0.000 0.251 153 T C 1.400 176.118 174.700 0.030 0.000 1.117 153 T CA -0.123 61.991 62.100 0.023 0.000 1.034 153 T CB -0.181 68.701 68.868 0.024 0.000 0.968 153 T HN 0.671 nan 8.240 nan 0.000 0.526 154 R N -0.500 120.019 120.500 0.030 0.000 2.635 154 R HA 0.439 4.779 4.340 0.000 0.000 0.241 154 R C 0.021 176.338 176.300 0.029 0.000 0.941 154 R CA -0.289 55.833 56.100 0.037 0.000 1.014 154 R CB 0.801 31.127 30.300 0.043 0.000 1.517 154 R HN 0.323 nan 8.270 nan 0.000 0.594 155 E N 1.645 121.859 120.200 0.022 0.000 2.292 155 E HA 0.366 4.716 4.350 0.000 0.000 0.272 155 E C -1.335 175.274 176.600 0.015 0.000 0.881 155 E CA -0.784 55.627 56.400 0.018 0.000 0.754 155 E CB 2.792 32.502 29.700 0.016 0.000 1.201 155 E HN 0.068 nan 8.360 nan 0.000 0.425 156 V N 0.115 120.037 119.914 0.014 0.000 3.074 156 V HA 0.941 5.061 4.120 0.000 0.000 0.314 156 V C 0.028 176.126 176.094 0.006 0.000 1.117 156 V CA -0.978 61.327 62.300 0.008 0.000 1.014 156 V CB 1.498 33.325 31.823 0.005 0.000 1.057 156 V HN 0.783 nan 8.190 nan 0.000 0.438 157 A N 1.240 124.059 122.820 -0.001 0.000 2.406 157 A HA 0.639 4.959 4.320 0.000 0.000 0.243 157 A C 0.126 177.697 177.584 -0.022 0.000 1.082 157 A CA 0.880 52.913 52.037 -0.007 0.000 0.786 157 A CB -0.536 18.458 19.000 -0.011 0.000 1.029 157 A HN 1.462 nan 8.150 nan 0.000 0.495 158 D N 0.000 120.381 120.400 -0.032 0.000 6.856 158 D HA 0.000 4.640 4.640 0.000 0.000 0.175 158 D CA 0.000 53.944 54.000 -0.093 0.000 0.868 158 D CB 0.000 40.723 40.800 -0.128 0.000 0.688 158 D HN 0.000 nan 8.370 nan 0.000 0.683